CID 481829

[1s-[[1r*,2s*(2s*,3r*)]]-2-hydroxy-3-[[2-hydroxy-3-[[[methyl(phenylmethyl)-amino]carbonyl]amino]-4-phenylbutyl]amino]-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C34H46N4O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)N(C)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C34H46N4O5/c1-34(2,3)43-33(42)37-29(21-26-16-10-6-11-17-26)31(40)23-35-22-30(39)28(20-25-14-8-5-9-15-25)36-32(41)38(4)24-27-18-12-7-13-19-27/h5-19,28-31,35,39-40H,20-24H2,1-4H3,(H,36,41)(H,37,42)/t28-,29-,30+,31+/m0/s1
InChIKey
HNRBRKOVDPVCIO-SYQUUIDJSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[benzyl(methyl)carbamoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.3468 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.35408 243.1
[M+Na]+ 613.33602 236.1
[M-H]- 589.33952 248.1
[M+NH4]+ 608.38062 242.1
[M+K]+ 629.30996 235.8
[M+H-H2O]+ 573.34406 231.5
[M+HCOO]- 635.34500 257.3
[M+CH3COO]- 649.36065 266.8
[M+Na-2H]- 611.32147 239.6
[M]+ 590.34625 242.2
[M]- 590.34735 242.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.